(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid

C23H23NO6 — CID 6851436

IUPAC(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C23H23NO6/c1-13-16-8-10-19(25)14(2)21(16)30-23(29)17(13)9-11-20(26)24-18(22(27)28)12-15-6-4-3-5-7-15/h3-8,10,18,25H,9,11-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyCIZPNLRUFPYKHO-SFHVURJKSA-N
MW409.44 g/mol
LogP2.86
Rot. Bonds7

About (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 6851436) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID6851436
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12
InChIInChI=1S/C23H23NO6/c1-13-16-8-10-19(25)14(2)21(16)30-23(29)17(13)9-11-20(26)24-18(22(27)28)12-15-6-4-3-5-7-15/h3-8,10,18,25H,9,11-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1
InChIKeyCIZPNLRUFPYKHO-SFHVURJKSA-N
XLogP2.86
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 45105190
2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 6070525
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 5417153
3-phenyl-2-[3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3848769
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]butanoic acid
CID 5417157
2-[[2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 6217102
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
CID 6295260
(2S)-2-[[2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)acetyl]amino]-2-phenylacetic acid
CID 6569377
(2R)-3-benzylsulfanyl-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoic acid
CID 6851200
3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[4-(2-hydroxyethyl)phenyl]propanamide
CID 6225415

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid (CID 6851436) is (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid is Cc1c(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12.
What is the InChIKey of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is CIZPNLRUFPYKHO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13-16-8-10-19(25)14(2)21(16)30-23(29)17(13)9-11-20(26)24-18(22(27)28)12-15-6-4-3-5-7-15/h3-8,10,18,25H,9,11-12H2,1-2H3,(H,24,26)(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 409.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 6851436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).